Chlorine in PDB 4dho: Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dho was solved by P.Thiel, L.Roeglin, O.Kohlbacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.46 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.940, 111.690, 62.290, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 20.3

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 4dho). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dho:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:53.0 occ:1.00 O A:LYS109 3.4 13.7 1.0 O A:HOH585 3.7 29.0 1.0 O A:HOH651 3.8 38.5 1.0 CA A:GLY112 3.8 15.9 1.0 N A:GLY112 3.9 15.2 1.0 C A:GLU110 4.0 11.7 1.0 O A:GLU110 4.0 13.2 1.0 C A:ALA111 4.0 13.9 1.0 O A:ALA111 4.1 16.1 1.0 O A:HOH575 4.2 22.2 1.0 N A:ALA111 4.3 10.9 1.0 CA A:GLU110 4.3 11.3 0.5 C A:LYS109 4.4 12.2 1.0 CA A:GLU110 4.4 11.9 0.5 MG A:MG302 4.7 8.8 1.0 CA A:ALA111 4.8 12.7 1.0 N A:GLU110 4.8 10.0 1.0

Chlorine binding site 2 out of 2 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:18.5 occ:1.00 O A:HOH401 3.1 21.6 1.0 NZ A:LYS9 3.1 13.0 1.0 CD A:LYS9 3.7 10.1 1.0 CE A:LYS9 3.8 10.8 1.0 CZ A:PHE25 4.3 9.9 1.0 CE2 A:PHE25 4.5 10.1 1.0 CE A:MET1 4.5 15.1 1.0 CG A:LYS9 4.9 8.7 1.0

P.Thiel, L.Roglin, N.Meissner, S.Hennig, O.Kohlbacher, C.Ottmann. Virtual Screening and Experimental Validation Reveal Novel Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions. Chem.Commun.(Camb.) V. 49 8468 2013.
ISSN: ISSN 1359-7345
PubMed: 23939230
DOI: 10.1039/C3CC44612C